Structure of PDB 4uvx Chain B Binding Site BS02

Receptor Information

>4uvx Chain B (length=209) Species: 9606 (Homo sapiens)

GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRPE

Ligand information

• Ligand ID: H2W
• InChI: InChI=1S/C15H9ClFNO/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,(H,18,19)
• InChIKey: YSBUWGJBGQCVAY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Fc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3
  ACDLabs 12.01: Clc3ccc(C2=Cc1c(cccc1F)C(=O)N2)cc3
  OpenEye OEToolkits 1.7.6: c1cc2c(c(c1)F)C=C(NC2=O)c3ccc(cc3)Cl
• Formula: C15 H9 Cl F N O
• Name: 3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one
• ZINC: ZINC000146090602
• PDB chain: 4uvx Chain B Residue 2165

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uvx Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H1031 G1032 S1033 Y1050 Y1060 A1062 S1068 Y1071
• Binding residue (residue number reindexed from 1): H80 G81 S82 Y99 Y109 A111 S117 Y120
• Annotation score: 1
• Binding affinity: MOAD: ic50=11nM

Enzymatic activity

• Enzyme Commision number: 2.4.2.-
  2.4.2.30: NAD(+) ADP-ribosyltransferase.

Gene Ontology

Molecular Function

• GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

External links

• PDB: RCSB:4uvx, PDBe:4uvx, PDBj:4uvx
• PDBsum: 4uvx
• PubMed: 26189030
• UniProt: Q9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)